ethyl 3-cyanoimino-3-ethoxypropanoate

C8H12N2O3 — CID 12549626

IUPACethyl 3-cyanoimino-3-ethoxypropanoate
SMILESCCOC(=O)C/C(=N/C#N)OCC
InChIInChI=1S/C8H12N2O3/c1-3-12-7(10-6-9)5-8(11)13-4-2/h3-5H2,1-2H3/b10-7-
InChIKeySEKWLYIYWVDXIB-YFHOEESVSA-N
MW184.19 g/mol
LogP0.86
Rot. Bonds4

About ethyl 3-cyanoimino-3-ethoxypropanoate

ethyl 3-cyanoimino-3-ethoxypropanoate (PubChem CID 12549626) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-cyanoimino-3-ethoxypropanoate.

Molecular Properties

Compound Nameethyl 3-cyanoimino-3-ethoxypropanoate
PubChem CID12549626
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nameethyl 3-cyanoimino-3-ethoxypropanoate
SMILESCCOC(=O)C/C(=N/C#N)OCC
InChIInChI=1S/C8H12N2O3/c1-3-12-7(10-6-9)5-8(11)13-4-2/h3-5H2,1-2H3/b10-7-
InChIKeySEKWLYIYWVDXIB-YFHOEESVSA-N
XLogP0.86
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-ethyl-carbethoxyacetimidate
CID 20369368
Ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
CID 54419225
Ethyl 3-ethoxy-3-methyliminopropanoate
CID 88544560
3-Cyanoimino-3-ethoxypropanoic acid
CID 88744751
(1,3-Diethoxy-3-oxopropylidene)-methylideneazanium
CID 163644146

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyanoimino-3-ethoxypropanoate?
The IUPAC name of ethyl 3-cyanoimino-3-ethoxypropanoate (CID 12549626) is ethyl 3-cyanoimino-3-ethoxypropanoate.
What is the SMILES notation for ethyl 3-cyanoimino-3-ethoxypropanoate?
The canonical SMILES for ethyl 3-cyanoimino-3-ethoxypropanoate is CCOC(=O)C/C(=N/C#N)OCC.
What is the InChIKey of ethyl 3-cyanoimino-3-ethoxypropanoate?
The InChIKey is SEKWLYIYWVDXIB-YFHOEESVSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-12-7(10-6-9)5-8(11)13-4-2/h3-5H2,1-2H3/b10-7-.
What are the key properties of ethyl 3-cyanoimino-3-ethoxypropanoate?
ethyl 3-cyanoimino-3-ethoxypropanoate has a molecular weight of 184.19 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyanoimino-3-ethoxypropanoate is sourced from PubChem (CID 12549626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).